REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ek5_1_B DATA FIRST_RESID 10 DATA SEQUENCE ASLIEDSIVD GTLSIDQRVP STNELAAFHR INPATARNGL TLLVEAGILY DATA SEQUENCE KKRGIGXFVS AQAPALIRER RDAAFAATYV APLIDESIHL GFTRARIHAL DATA SEQUENCE LDQVAESRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.615 177.584 0.052 0.000 1.274 10 A CA 0.000 52.052 52.037 0.025 0.000 0.836 10 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 11 S N 0.566 116.304 115.700 0.064 0.000 2.368 11 S HA -0.082 4.388 4.470 0.000 0.000 0.225 11 S C 1.883 176.547 174.600 0.106 0.000 1.030 11 S CA 1.344 59.595 58.200 0.085 0.000 0.999 11 S CB -0.359 62.899 63.200 0.097 0.000 0.844 11 S HN 0.501 nan 8.310 nan 0.000 0.459 12 L N 1.982 123.310 121.223 0.176 0.000 2.013 12 L HA -0.139 4.201 4.340 0.000 0.000 0.212 12 L C 1.926 178.800 176.870 0.007 0.000 1.073 12 L CA 1.939 56.831 54.840 0.087 0.000 0.753 12 L CB -0.968 41.122 42.059 0.052 0.000 0.890 12 L HN 0.260 nan 8.230 nan 0.000 0.432 13 I N 0.342 120.926 120.570 0.024 0.000 2.179 13 I HA -0.270 3.900 4.170 0.000 0.000 0.242 13 I C 2.554 178.673 176.117 0.002 0.000 1.088 13 I CA 1.295 62.591 61.300 -0.006 0.000 1.357 13 I CB -1.203 36.797 38.000 0.000 0.000 1.051 13 I HN 0.342 nan 8.210 nan 0.000 0.409 14 E N 0.836 121.049 120.200 0.021 0.000 2.051 14 E HA -0.223 4.127 4.350 0.000 0.000 0.192 14 E C 1.791 178.404 176.600 0.021 0.000 0.991 14 E CA 1.395 57.810 56.400 0.024 0.000 0.799 14 E CB -0.128 29.591 29.700 0.032 0.000 0.748 14 E HN 0.458 nan 8.360 nan 0.000 0.449 15 D N 0.480 120.896 120.400 0.027 0.000 2.123 15 D HA -0.106 4.534 4.640 0.000 0.000 0.196 15 D C 2.098 178.402 176.300 0.005 0.000 0.992 15 D CA 0.971 54.986 54.000 0.024 0.000 0.833 15 D CB -0.285 40.538 40.800 0.038 0.000 0.954 15 D HN -0.013 nan 8.370 nan 0.000 0.455 16 S N 0.403 116.096 115.700 -0.011 0.000 2.382 16 S HA -0.084 4.386 4.470 0.000 0.000 0.228 16 S C 2.188 176.778 174.600 -0.016 0.000 1.027 16 S CA 0.509 58.692 58.200 -0.029 0.000 0.991 16 S CB -0.114 63.052 63.200 -0.056 0.000 0.823 16 S HN 0.289 nan 8.310 nan 0.000 0.469 17 I N 0.917 121.484 120.570 -0.006 0.000 2.439 17 I HA -0.095 4.075 4.170 0.000 0.000 0.251 17 I C 2.036 178.157 176.117 0.007 0.000 1.139 17 I CA 0.708 62.010 61.300 0.003 0.000 1.438 17 I CB -0.329 37.678 38.000 0.012 0.000 1.085 17 I HN 0.147 nan 8.210 nan 0.000 0.427 18 V N 1.647 121.566 119.914 0.008 0.000 2.379 18 V HA -0.236 3.884 4.120 0.000 0.000 0.245 18 V C 1.831 177.928 176.094 0.005 0.000 1.044 18 V CA 2.228 64.534 62.300 0.009 0.000 1.036 18 V CB -0.804 31.027 31.823 0.013 0.000 0.664 18 V HN 0.594 nan 8.190 nan 0.000 0.453 19 D N -0.338 120.063 120.400 0.002 0.000 2.340 19 D HA 0.208 4.848 4.640 0.000 0.000 0.220 19 D C 1.543 177.841 176.300 -0.004 0.000 1.039 19 D CA 0.867 54.867 54.000 -0.001 0.000 0.866 19 D CB 0.162 40.961 40.800 -0.001 0.000 0.913 19 D HN 0.415 nan 8.370 nan 0.000 0.523 20 G N -0.035 108.763 108.800 -0.004 0.000 2.176 20 G HA2 -0.367 3.593 3.960 0.000 0.000 0.253 20 G HA3 -0.367 3.593 3.960 0.000 0.000 0.253 20 G C 1.226 176.119 174.900 -0.012 0.000 0.979 20 G CA 0.855 45.952 45.100 -0.005 0.000 0.641 20 G HN 0.564 nan 8.290 nan 0.000 0.530 21 T N -1.548 112.993 114.554 -0.021 0.000 3.007 21 T HA 0.393 4.743 4.350 0.000 0.000 0.270 21 T C 0.950 175.628 174.700 -0.036 0.000 1.107 21 T CA 1.067 63.147 62.100 -0.033 0.000 1.118 21 T CB 0.354 69.193 68.868 -0.049 0.000 0.889 21 T HN 0.492 nan 8.240 nan 0.000 0.506 22 L N 1.575 122.781 121.223 -0.028 0.000 2.376 22 L HA 0.491 4.831 4.340 0.000 0.000 0.275 22 L C -0.491 176.376 176.870 -0.005 0.000 0.987 22 L CA -0.712 54.113 54.840 -0.026 0.000 0.828 22 L CB 2.279 44.316 42.059 -0.036 0.000 1.249 22 L HN 0.068 nan 8.230 nan 0.000 0.409 23 S N 2.791 118.494 115.700 0.005 0.000 2.713 23 S HA 0.564 5.034 4.470 0.000 0.000 0.283 23 S C 0.087 174.713 174.600 0.045 0.000 1.161 23 S CA -0.653 57.561 58.200 0.023 0.000 0.999 23 S CB 1.585 64.800 63.200 0.025 0.000 1.039 23 S HN 0.350 nan 8.310 nan 0.000 0.548 24 I N 2.033 122.639 120.570 0.060 0.000 2.710 24 I HA -0.017 4.153 4.170 0.000 0.000 0.286 24 I C 0.314 176.510 176.117 0.131 0.000 1.181 24 I CA 0.651 62.009 61.300 0.096 0.000 1.430 24 I CB 0.040 38.092 38.000 0.085 0.000 1.367 24 I HN 0.660 nan 8.210 nan 0.000 0.577 25 D N 2.377 122.901 120.400 0.207 0.000 3.028 25 D HA -0.220 4.420 4.640 0.000 0.000 0.207 25 D C 0.295 176.764 176.300 0.282 0.000 1.100 25 D CA 0.915 55.083 54.000 0.281 0.000 0.995 25 D CB -0.697 40.233 40.800 0.216 0.000 1.108 25 D HN 0.753 nan 8.370 nan 0.000 0.421 26 Q N 0.976 120.870 119.800 0.156 0.000 2.259 26 Q HA 0.287 4.627 4.340 0.000 0.000 0.246 26 Q C 0.508 176.476 176.000 -0.053 0.000 0.920 26 Q CA -0.771 55.079 55.803 0.079 0.000 0.895 26 Q CB 1.026 29.774 28.738 0.016 0.000 1.220 26 Q HN 0.294 nan 8.270 nan 0.000 0.439 27 R N 0.974 121.339 120.500 -0.224 0.000 2.641 27 R HA 0.337 4.677 4.340 0.000 0.000 0.269 27 R C -0.761 175.329 176.300 -0.350 0.000 1.074 27 R CA -0.712 55.024 56.100 -0.607 0.000 1.133 27 R CB 0.524 30.430 30.300 -0.656 0.000 1.029 27 R HN 0.340 nan 8.270 nan 0.000 0.488 28 V N 2.860 122.553 119.914 -0.369 0.000 2.904 28 V HA 0.254 4.374 4.120 0.000 0.000 0.305 28 V C -1.752 174.226 176.094 -0.192 0.000 1.067 28 V CA -1.965 60.201 62.300 -0.223 0.000 1.044 28 V CB 1.339 33.050 31.823 -0.187 0.000 1.050 28 V HN 0.827 nan 8.190 nan 0.000 0.475 29 P HA 0.153 nan 4.420 nan 0.000 0.269 29 P C -0.487 176.753 177.300 -0.100 0.000 1.215 29 P CA -0.129 62.899 63.100 -0.120 0.000 0.780 29 P CB 0.308 31.937 31.700 -0.118 0.000 0.898 30 S N -0.175 115.476 115.700 -0.082 0.000 2.576 30 S HA 0.011 4.481 4.470 0.000 0.000 0.272 30 S C 1.483 176.062 174.600 -0.035 0.000 1.352 30 S CA 0.440 58.604 58.200 -0.060 0.000 1.021 30 S CB -0.051 63.121 63.200 -0.046 0.000 0.887 30 S HN 0.639 nan 8.310 nan 0.000 0.542 31 T N 0.363 114.905 114.554 -0.021 0.000 2.833 31 T HA -0.181 4.169 4.350 0.000 0.000 0.269 31 T C 1.348 176.058 174.700 0.017 0.000 1.054 31 T CA 1.738 63.841 62.100 0.004 0.000 1.135 31 T CB -1.042 67.830 68.868 0.006 0.000 0.869 31 T HN 0.734 nan 8.240 nan 0.000 0.466 32 N N 1.113 119.817 118.700 0.006 0.000 2.120 32 N HA -0.056 4.684 4.740 0.000 0.000 0.188 32 N C 2.049 177.570 175.510 0.018 0.000 1.024 32 N CA 1.307 54.364 53.050 0.012 0.000 0.852 32 N CB -0.161 38.328 38.487 0.003 0.000 1.003 32 N HN 0.621 nan 8.380 nan 0.000 0.424 33 E N 0.969 121.171 120.200 0.002 0.000 2.047 33 E HA -0.144 4.206 4.350 0.000 0.000 0.191 33 E C 1.846 178.458 176.600 0.021 0.000 0.987 33 E CA 0.759 57.158 56.400 -0.002 0.000 0.799 33 E CB 0.026 29.702 29.700 -0.040 0.000 0.752 33 E HN 0.308 nan 8.360 nan 0.000 0.449 34 L N 0.433 121.669 121.223 0.021 0.000 2.046 34 L HA -0.182 4.158 4.340 0.000 0.000 0.208 34 L C 2.731 179.696 176.870 0.159 0.000 1.077 34 L CA 1.120 56.006 54.840 0.076 0.000 0.747 34 L CB -0.595 41.527 42.059 0.104 0.000 0.896 34 L HN 0.219 nan 8.230 nan 0.000 0.432 35 A N 0.119 123.010 122.820 0.118 0.000 1.908 35 A HA -0.186 4.134 4.320 0.000 0.000 0.218 35 A C 2.530 180.173 177.584 0.099 0.000 1.181 35 A CA 1.879 53.985 52.037 0.115 0.000 0.627 35 A CB -0.679 18.361 19.000 0.067 0.000 0.818 35 A HN 0.419 nan 8.150 nan 0.000 0.445 36 A N -1.325 121.540 122.820 0.076 0.000 1.898 36 A HA 0.021 4.341 4.320 0.000 0.000 0.216 36 A C 2.033 179.655 177.584 0.063 0.000 1.181 36 A CA 1.522 53.594 52.037 0.058 0.000 0.620 36 A CB -0.700 18.328 19.000 0.048 0.000 0.819 36 A HN 0.640 nan 8.150 nan 0.000 0.442 37 F N 0.593 120.483 119.950 -0.101 0.000 2.069 37 F HA -0.221 4.306 4.527 0.000 0.000 0.298 37 F C 2.342 178.034 175.800 -0.180 0.000 1.113 37 F CA 2.251 60.138 58.000 -0.188 0.000 1.214 37 F CB -0.332 38.467 39.000 -0.334 0.000 0.978 37 F HN 0.383 nan 8.300 nan 0.000 0.474 38 H N 0.722 119.809 119.070 0.029 0.000 2.551 38 H HA 0.194 4.750 4.556 0.000 0.000 0.266 38 H C 0.375 175.658 175.328 -0.075 0.000 0.977 38 H CA 0.773 56.774 56.048 -0.077 0.000 1.163 38 H CB -0.221 29.568 29.762 0.046 0.000 1.381 38 H HN 0.252 nan 8.280 nan 0.000 0.581 39 R N 0.391 120.918 120.500 0.044 0.000 3.267 39 R HA -0.140 4.200 4.340 0.000 0.000 0.254 39 R C -0.097 176.225 176.300 0.038 0.000 0.993 39 R CA 0.736 56.847 56.100 0.019 0.000 0.670 39 R CB -2.458 27.830 30.300 -0.021 0.000 1.125 39 R HN 0.463 nan 8.270 nan 0.000 0.434 40 I N -3.980 116.629 120.570 0.064 0.000 3.457 40 I HA 0.487 4.657 4.170 0.000 0.000 0.307 40 I C 0.154 176.295 176.117 0.040 0.000 1.138 40 I CA -1.296 60.033 61.300 0.048 0.000 0.974 40 I CB 1.542 39.576 38.000 0.057 0.000 1.324 40 I HN -0.104 nan 8.210 nan 0.000 0.485 41 N N 3.037 121.753 118.700 0.028 0.000 2.497 41 N HA 0.222 4.962 4.740 0.000 0.000 0.271 41 N C -1.754 173.773 175.510 0.028 0.000 1.142 41 N CA -1.831 51.233 53.050 0.022 0.000 0.965 41 N CB 1.344 39.839 38.487 0.014 0.000 1.077 41 N HN 0.456 nan 8.380 nan 0.000 0.462 42 P HA -0.178 nan 4.420 nan 0.000 0.216 42 P C 0.862 178.174 177.300 0.022 0.000 1.150 42 P CA 1.357 64.473 63.100 0.027 0.000 0.843 42 P CB 0.128 31.839 31.700 0.019 0.000 0.787 43 A N -0.190 122.640 122.820 0.016 0.000 1.933 43 A HA -0.134 4.186 4.320 0.000 0.000 0.218 43 A C 2.370 179.962 177.584 0.012 0.000 1.175 43 A CA 2.323 54.367 52.037 0.012 0.000 0.628 43 A CB -1.841 17.165 19.000 0.009 0.000 0.814 43 A HN 0.204 nan 8.150 nan 0.000 0.444 44 T N 0.175 114.738 114.554 0.014 0.000 2.777 44 T HA 0.021 4.371 4.350 0.000 0.000 0.266 44 T C 2.213 176.921 174.700 0.014 0.000 1.040 44 T CA 1.433 63.538 62.100 0.010 0.000 1.141 44 T CB -0.381 68.491 68.868 0.007 0.000 0.868 44 T HN 0.587 nan 8.240 nan 0.000 0.444 45 A N 1.780 124.619 122.820 0.031 0.000 1.933 45 A HA -0.081 4.240 4.320 0.000 0.000 0.218 45 A C 2.217 179.818 177.584 0.028 0.000 1.175 45 A CA 1.878 53.943 52.037 0.047 0.000 0.628 45 A CB -0.503 18.543 19.000 0.077 0.000 0.814 45 A HN 0.348 nan 8.150 nan 0.000 0.444 46 R N 1.713 122.225 120.500 0.020 0.000 2.088 46 R HA -0.215 4.125 4.340 0.000 0.000 0.232 46 R C 1.789 178.095 176.300 0.010 0.000 1.136 46 R CA 2.605 58.712 56.100 0.012 0.000 0.926 46 R CB -0.997 29.309 30.300 0.010 0.000 0.837 46 R HN 0.723 nan 8.270 nan 0.000 0.429 47 N N -0.774 117.932 118.700 0.009 0.000 2.364 47 N HA -0.036 4.704 4.740 0.000 0.000 0.183 47 N C 1.746 177.260 175.510 0.006 0.000 1.022 47 N CA 1.393 54.447 53.050 0.008 0.000 0.883 47 N CB -0.873 37.618 38.487 0.006 0.000 0.965 47 N HN 0.366 nan 8.380 nan 0.000 0.438 48 G N 0.696 109.499 108.800 0.005 0.000 2.408 48 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 48 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 48 G C 1.450 176.355 174.900 0.008 0.000 1.150 48 G CA 0.565 45.667 45.100 0.002 0.000 0.776 48 G HN 0.315 nan 8.290 nan 0.000 0.542 49 L N 0.383 121.612 121.223 0.010 0.000 2.156 49 L HA -0.032 4.309 4.340 0.000 0.000 0.208 49 L C 3.138 180.014 176.870 0.010 0.000 1.095 49 L CA 1.214 56.057 54.840 0.006 0.000 0.770 49 L CB -0.592 41.465 42.059 -0.003 0.000 0.914 49 L HN 0.144 nan 8.230 nan 0.000 0.439 50 T N 0.488 115.049 114.554 0.012 0.000 2.684 50 T HA -0.173 4.177 4.350 0.000 0.000 0.267 50 T C 1.960 176.672 174.700 0.020 0.000 1.036 50 T CA 1.286 63.397 62.100 0.017 0.000 1.148 50 T CB -0.262 68.615 68.868 0.015 0.000 0.863 50 T HN 0.198 nan 8.240 nan 0.000 0.436 51 L N 0.412 121.644 121.223 0.015 0.000 2.079 51 L HA -0.066 4.274 4.340 0.000 0.000 0.210 51 L C 2.458 179.340 176.870 0.021 0.000 1.081 51 L CA 1.074 55.924 54.840 0.016 0.000 0.752 51 L CB -0.650 41.415 42.059 0.011 0.000 0.896 51 L HN 0.266 nan 8.230 nan 0.000 0.433 52 L N -1.127 120.108 121.223 0.021 0.000 2.093 52 L HA -0.165 4.175 4.340 0.000 0.000 0.208 52 L C 2.502 179.395 176.870 0.038 0.000 1.085 52 L CA 0.675 55.531 54.840 0.027 0.000 0.755 52 L CB -0.431 41.640 42.059 0.020 0.000 0.904 52 L HN 0.065 nan 8.230 nan 0.000 0.435 53 V N -0.243 119.694 119.914 0.040 0.000 2.307 53 V HA -0.223 3.897 4.120 0.000 0.000 0.245 53 V C 2.500 178.628 176.094 0.056 0.000 1.045 53 V CA 1.607 63.942 62.300 0.058 0.000 1.024 53 V CB -0.497 31.360 31.823 0.056 0.000 0.651 53 V HN 0.451 nan 8.190 nan 0.000 0.449 54 E N 0.996 121.221 120.200 0.042 0.000 2.049 54 E HA -0.266 4.084 4.350 0.000 0.000 0.198 54 E C 2.301 178.923 176.600 0.037 0.000 1.007 54 E CA 1.702 58.124 56.400 0.036 0.000 0.809 54 E CB -0.554 29.162 29.700 0.027 0.000 0.749 54 E HN 0.580 nan 8.360 nan 0.000 0.450 55 A N 0.349 123.191 122.820 0.036 0.000 2.125 55 A HA 0.056 4.376 4.320 0.000 0.000 0.219 55 A C 1.913 179.523 177.584 0.043 0.000 1.156 55 A CA 1.579 53.638 52.037 0.035 0.000 0.671 55 A CB -0.541 18.479 19.000 0.032 0.000 0.794 55 A HN 0.415 nan 8.150 nan 0.000 0.459 56 G N -1.432 107.402 108.800 0.056 0.000 2.141 56 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 56 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 56 G C 0.733 175.684 174.900 0.085 0.000 0.982 56 G CA 0.409 45.551 45.100 0.071 0.000 0.662 56 G HN 0.458 nan 8.290 nan 0.000 0.527 57 I N -0.342 120.272 120.570 0.073 0.000 2.500 57 I HA 0.202 4.372 4.170 0.000 0.000 0.252 57 I C 1.296 177.467 176.117 0.091 0.000 1.142 57 I CA 1.052 62.394 61.300 0.071 0.000 1.451 57 I CB -0.059 37.969 38.000 0.047 0.000 1.093 57 I HN 0.152 nan 8.210 nan 0.000 0.430 58 L N -0.921 120.359 121.223 0.094 0.000 2.327 58 L HA 0.432 4.772 4.340 0.000 0.000 0.258 58 L C -1.130 175.844 176.870 0.172 0.000 1.024 58 L CA -1.064 53.825 54.840 0.081 0.000 0.825 58 L CB 2.014 44.076 42.059 0.004 0.000 1.386 58 L HN -0.023 nan 8.230 nan 0.000 0.417 59 Y N -0.429 119.934 120.300 0.106 0.000 2.609 59 Y HA 0.744 5.294 4.550 -0.000 0.000 0.342 59 Y C -1.161 174.834 175.900 0.158 0.000 1.058 59 Y CA -1.427 56.729 58.100 0.094 0.000 1.055 59 Y CB 1.401 39.896 38.460 0.058 0.000 1.292 59 Y HN 0.506 nan 8.280 nan 0.000 0.476 60 K N 1.083 121.652 120.400 0.281 0.000 2.318 60 K HA 0.638 4.958 4.320 0.000 0.000 0.249 60 K C -1.640 175.099 176.600 0.231 0.000 0.942 60 K CA -1.143 55.277 56.287 0.221 0.000 0.808 60 K CB 2.629 35.214 32.500 0.141 0.000 1.189 60 K HN 0.684 nan 8.250 nan 0.000 0.428 61 K N 1.992 122.517 120.400 0.208 0.000 2.265 61 K HA 0.216 4.536 4.320 0.000 0.000 0.267 61 K C -0.570 176.100 176.600 0.116 0.000 0.994 61 K CA -1.056 55.292 56.287 0.102 0.000 0.860 61 K CB 1.513 34.002 32.500 -0.018 0.000 1.099 61 K HN 0.438 nan 8.250 nan 0.000 0.448 62 R N 1.224 121.769 120.500 0.075 0.000 2.485 62 R HA -0.088 4.252 4.340 0.000 0.000 0.304 62 R C 0.903 177.240 176.300 0.061 0.000 0.934 62 R CA 1.708 57.844 56.100 0.061 0.000 1.102 62 R CB -0.777 29.548 30.300 0.041 0.000 0.906 62 R HN 0.934 nan 8.270 nan 0.000 0.407 63 G N 3.721 112.556 108.800 0.060 0.000 2.175 63 G HA2 -0.311 3.649 3.960 0.000 0.000 0.265 63 G HA3 -0.311 3.649 3.960 0.000 0.000 0.265 63 G C 0.631 175.570 174.900 0.065 0.000 0.979 63 G CA 0.671 45.802 45.100 0.052 0.000 0.663 63 G HN 0.614 nan 8.290 nan 0.000 0.533 64 I N -0.506 120.126 120.570 0.103 0.000 3.565 64 I HA 0.529 4.699 4.170 0.000 0.000 0.287 64 I C 1.418 177.615 176.117 0.134 0.000 1.193 64 I CA 0.889 62.272 61.300 0.139 0.000 1.402 64 I CB 0.755 38.880 38.000 0.208 0.000 1.284 64 I HN 0.734 nan 8.210 nan 0.000 0.454 68 V N 1.986 121.860 119.914 -0.066 0.000 2.479 68 V HA 0.291 4.411 4.120 0.000 0.000 0.281 68 V C 0.461 176.686 176.094 0.218 0.000 1.031 68 V CA -0.063 62.263 62.300 0.043 0.000 1.038 68 V CB 1.034 32.884 31.823 0.045 0.000 0.981 68 V HN 0.738 nan 8.190 nan 0.000 0.478 69 S N 4.295 120.156 115.700 0.268 0.000 2.580 69 S HA 0.398 4.868 4.470 0.000 0.000 0.274 69 S C 1.330 176.039 174.600 0.181 0.000 1.329 69 S CA -0.079 58.329 58.200 0.346 0.000 1.036 69 S CB 1.358 64.720 63.200 0.270 0.000 0.919 69 S HN 0.981 nan 8.310 nan 0.000 0.515 70 A N 3.671 126.568 122.820 0.130 0.000 2.216 70 A HA 0.001 4.321 4.320 0.000 0.000 0.214 70 A C 1.861 179.476 177.584 0.052 0.000 1.160 70 A CA 0.731 52.811 52.037 0.071 0.000 0.725 70 A CB -0.259 18.761 19.000 0.034 0.000 0.784 70 A HN 0.820 nan 8.150 nan 0.000 0.472 71 Q N -0.922 118.914 119.800 0.060 0.000 2.402 71 Q HA 0.218 4.558 4.340 0.000 0.000 0.206 71 Q C 2.160 178.189 176.000 0.049 0.000 0.919 71 Q CA 0.914 56.744 55.803 0.045 0.000 0.923 71 Q CB -0.690 28.071 28.738 0.039 0.000 1.048 71 Q HN 0.594 nan 8.270 nan 0.000 0.515 72 A N 2.491 125.350 122.820 0.065 0.000 1.927 72 A HA -0.168 4.152 4.320 0.000 0.000 0.220 72 A C -0.410 177.198 177.584 0.040 0.000 1.185 72 A CA 1.532 53.602 52.037 0.055 0.000 0.639 72 A CB -1.556 17.481 19.000 0.062 0.000 0.820 72 A HN 0.252 nan 8.150 nan 0.000 0.451 73 P HA -0.188 nan 4.420 nan 0.000 0.213 73 P C 1.849 179.163 177.300 0.023 0.000 1.170 73 P CA 2.209 65.325 63.100 0.027 0.000 0.902 73 P CB -0.185 31.529 31.700 0.024 0.000 0.789 74 A N -1.194 121.640 122.820 0.023 0.000 1.902 74 A HA -0.178 4.142 4.320 0.000 0.000 0.217 74 A C 2.059 179.657 177.584 0.023 0.000 1.181 74 A CA 1.616 53.665 52.037 0.020 0.000 0.623 74 A CB -1.663 17.348 19.000 0.018 0.000 0.818 74 A HN 0.061 nan 8.150 nan 0.000 0.443 75 L N -0.270 120.970 121.223 0.028 0.000 2.046 75 L HA -0.111 4.229 4.340 0.000 0.000 0.208 75 L C 2.386 179.274 176.870 0.031 0.000 1.077 75 L CA 1.469 56.327 54.840 0.030 0.000 0.747 75 L CB -0.652 41.428 42.059 0.035 0.000 0.896 75 L HN 0.392 nan 8.230 nan 0.000 0.432 76 I N -1.341 119.247 120.570 0.030 0.000 2.252 76 I HA -0.235 3.935 4.170 0.000 0.000 0.245 76 I C 2.509 178.644 176.117 0.029 0.000 1.102 76 I CA 0.689 62.007 61.300 0.030 0.000 1.385 76 I CB -0.290 37.727 38.000 0.028 0.000 1.064 76 I HN 0.208 nan 8.210 nan 0.000 0.414 77 R N 0.679 121.193 120.500 0.024 0.000 2.120 77 R HA -0.179 4.161 4.340 0.000 0.000 0.234 77 R C 1.993 178.308 176.300 0.025 0.000 1.123 77 R CA 1.139 57.250 56.100 0.019 0.000 0.975 77 R CB -0.664 29.642 30.300 0.010 0.000 0.866 77 R HN 0.503 nan 8.270 nan 0.000 0.446 78 E N 0.678 120.895 120.200 0.028 0.000 2.150 78 E HA -0.139 4.211 4.350 0.000 0.000 0.193 78 E C 1.862 178.488 176.600 0.043 0.000 0.985 78 E CA 0.756 57.176 56.400 0.034 0.000 0.814 78 E CB 0.167 29.885 29.700 0.030 0.000 0.752 78 E HN 0.242 nan 8.360 nan 0.000 0.466 79 R N -0.126 120.399 120.500 0.041 0.000 2.090 79 R HA -0.015 4.325 4.340 0.000 0.000 0.228 79 R C 2.510 178.846 176.300 0.061 0.000 1.110 79 R CA 1.123 57.251 56.100 0.046 0.000 0.973 79 R CB -0.070 30.254 30.300 0.040 0.000 0.869 79 R HN 0.074 nan 8.270 nan 0.000 0.440 80 R N 0.467 121.003 120.500 0.061 0.000 2.075 80 R HA -0.090 4.250 4.340 0.000 0.000 0.232 80 R C 1.423 177.794 176.300 0.119 0.000 1.126 80 R CA 1.477 57.625 56.100 0.080 0.000 0.963 80 R CB -0.148 30.186 30.300 0.056 0.000 0.858 80 R HN 0.189 nan 8.270 nan 0.000 0.435 81 D N 0.615 121.073 120.400 0.096 0.000 2.224 81 D HA -0.063 4.577 4.640 0.000 0.000 0.205 81 D C 1.642 178.059 176.300 0.196 0.000 0.965 81 D CA 1.127 55.210 54.000 0.138 0.000 0.852 81 D CB -0.097 40.746 40.800 0.071 0.000 0.947 81 D HN 0.231 nan 8.370 nan 0.000 0.494 82 A N 0.584 123.482 122.820 0.129 0.000 2.014 82 A HA 0.120 4.440 4.320 0.000 0.000 0.218 82 A C 2.207 179.855 177.584 0.106 0.000 1.163 82 A CA 1.566 53.666 52.037 0.105 0.000 0.652 82 A CB -0.395 18.646 19.000 0.069 0.000 0.808 82 A HN 0.222 nan 8.150 nan 0.000 0.449 83 A N -1.334 121.561 122.820 0.125 0.000 1.930 83 A HA 0.118 4.438 4.320 0.000 0.000 0.215 83 A C 1.950 179.627 177.584 0.155 0.000 1.176 83 A CA 1.228 53.329 52.037 0.107 0.000 0.632 83 A CB -0.585 18.478 19.000 0.106 0.000 0.819 83 A HN 0.618 nan 8.150 nan 0.000 0.445 84 F N 1.106 121.118 119.950 0.103 0.000 2.146 84 F HA 0.017 4.544 4.527 0.000 0.000 0.298 84 F C 2.441 178.355 175.800 0.190 0.000 1.096 84 F CA 1.114 59.235 58.000 0.202 0.000 1.275 84 F CB -0.333 38.758 39.000 0.153 0.000 1.008 84 F HN 0.234 nan 8.300 nan 0.000 0.480 85 A N 0.509 123.456 122.820 0.212 0.000 1.902 85 A HA -0.080 4.240 4.320 0.000 0.000 0.217 85 A C 2.390 179.958 177.584 -0.026 0.000 1.181 85 A CA 1.838 53.928 52.037 0.089 0.000 0.623 85 A CB -1.558 17.521 19.000 0.132 0.000 0.818 85 A HN 0.504 nan 8.150 nan 0.000 0.443 86 A N -1.226 121.580 122.820 -0.024 0.000 1.930 86 A HA -0.016 4.304 4.320 0.000 0.000 0.217 86 A C 2.279 179.770 177.584 -0.153 0.000 1.175 86 A CA 2.143 54.142 52.037 -0.065 0.000 0.627 86 A CB -0.988 17.989 19.000 -0.039 0.000 0.815 86 A HN 0.434 nan 8.150 nan 0.000 0.443 87 T N -1.707 112.700 114.554 -0.244 0.000 2.851 87 T HA -0.011 4.339 4.350 0.000 0.000 0.262 87 T C 1.534 175.814 174.700 -0.699 0.000 1.043 87 T CA 1.700 63.501 62.100 -0.497 0.000 1.140 87 T CB -0.288 68.174 68.868 -0.677 0.000 0.872 87 T HN 0.603 nan 8.240 nan 0.000 0.446 88 Y N -0.279 119.800 120.300 -0.369 0.000 2.594 88 Y HA 0.294 4.844 4.550 0.000 0.000 0.283 88 Y C 2.406 178.142 175.900 -0.272 0.000 1.140 88 Y CA -0.256 57.614 58.100 -0.384 0.000 1.261 88 Y CB -0.227 37.822 38.460 -0.685 0.000 1.358 88 Y HN -0.091 nan 8.280 nan 0.000 0.513 89 V N -0.011 119.834 119.914 -0.114 0.000 2.488 89 V HA -0.165 3.955 4.120 0.000 0.000 0.246 89 V C 2.422 178.501 176.094 -0.026 0.000 1.046 89 V CA 1.598 63.876 62.300 -0.037 0.000 1.053 89 V CB -1.190 30.643 31.823 0.016 0.000 0.679 89 V HN 0.396 nan 8.190 nan 0.000 0.458 90 A N 0.830 123.625 122.820 -0.041 0.000 1.858 90 A HA -0.077 4.243 4.320 0.000 0.000 0.216 90 A C 0.572 178.139 177.584 -0.029 0.000 1.190 90 A CA 1.889 53.909 52.037 -0.028 0.000 0.617 90 A CB -1.846 17.133 19.000 -0.035 0.000 0.827 90 A HN 0.522 nan 8.150 nan 0.000 0.443 91 P HA -0.139 nan 4.420 nan 0.000 0.217 91 P C 1.756 179.051 177.300 -0.007 0.000 1.150 91 P CA 0.665 63.742 63.100 -0.038 0.000 0.832 91 P CB -0.097 31.563 31.700 -0.067 0.000 0.787 92 L N -0.831 120.390 121.223 -0.004 0.000 2.017 92 L HA -0.166 4.174 4.340 0.000 0.000 0.208 92 L C 2.017 178.907 176.870 0.034 0.000 1.073 92 L CA 1.809 56.661 54.840 0.019 0.000 0.745 92 L CB -0.665 41.399 42.059 0.009 0.000 0.894 92 L HN -0.094 nan 8.230 nan 0.000 0.432 93 I N 0.385 120.967 120.570 0.019 0.000 2.163 93 I HA -0.314 3.856 4.170 0.000 0.000 0.243 93 I C 2.300 178.443 176.117 0.043 0.000 1.085 93 I CA 1.473 62.789 61.300 0.027 0.000 1.347 93 I CB -1.452 36.557 38.000 0.014 0.000 1.044 93 I HN 0.336 nan 8.210 nan 0.000 0.408 94 D N 0.485 120.903 120.400 0.030 0.000 2.104 94 D HA -0.230 4.410 4.640 0.000 0.000 0.194 94 D C 2.106 178.447 176.300 0.068 0.000 0.994 94 D CA 1.362 55.382 54.000 0.033 0.000 0.830 94 D CB -0.203 40.600 40.800 0.005 0.000 0.959 94 D HN 0.331 nan 8.370 nan 0.000 0.452 95 E N 0.718 120.964 120.200 0.076 0.000 2.077 95 E HA -0.104 4.246 4.350 0.000 0.000 0.193 95 E C 1.979 178.677 176.600 0.163 0.000 0.989 95 E CA 1.185 57.661 56.400 0.128 0.000 0.800 95 E CB -0.149 29.619 29.700 0.113 0.000 0.746 95 E HN -0.009 nan 8.360 nan 0.000 0.452 96 S N -0.064 115.739 115.700 0.172 0.000 2.370 96 S HA -0.135 4.335 4.470 0.000 0.000 0.226 96 S C 1.943 176.615 174.600 0.118 0.000 1.033 96 S CA 1.320 59.674 58.200 0.255 0.000 1.011 96 S CB -0.319 63.008 63.200 0.211 0.000 0.852 96 S HN 0.312 nan 8.310 nan 0.000 0.457 97 I N 0.621 121.241 120.570 0.083 0.000 2.252 97 I HA -0.185 3.985 4.170 0.000 0.000 0.245 97 I C 2.487 178.613 176.117 0.015 0.000 1.102 97 I CA 1.531 62.856 61.300 0.042 0.000 1.385 97 I CB -0.435 37.594 38.000 0.048 0.000 1.064 97 I HN 0.327 nan 8.210 nan 0.000 0.414 98 H N 1.522 120.564 119.070 -0.046 0.000 2.353 98 H HA -0.100 4.456 4.556 0.000 0.000 0.300 98 H C 1.936 177.185 175.328 -0.132 0.000 1.090 98 H CA 1.690 57.698 56.048 -0.068 0.000 1.327 98 H CB -0.138 29.597 29.762 -0.044 0.000 1.383 98 H HN 0.219 nan 8.280 nan 0.000 0.508 99 L N -0.784 120.230 121.223 -0.349 0.000 2.554 99 L HA 0.148 4.488 4.340 0.000 0.000 0.226 99 L C 1.430 177.865 176.870 -0.724 0.000 1.137 99 L CA 0.563 55.034 54.840 -0.616 0.000 0.863 99 L CB -0.063 41.597 42.059 -0.666 0.000 0.985 99 L HN 0.664 nan 8.230 nan 0.000 0.451 100 G N -0.060 108.466 108.800 -0.458 0.000 2.149 100 G HA2 -0.276 3.684 3.960 0.000 0.000 0.235 100 G HA3 -0.276 3.684 3.960 0.000 0.000 0.235 100 G C -0.138 174.609 174.900 -0.255 0.000 1.018 100 G CA -0.461 44.448 45.100 -0.318 0.000 0.728 100 G HN 0.115 nan 8.290 nan 0.000 0.508 101 F N 1.692 121.630 119.950 -0.020 0.000 2.394 101 F HA 0.605 5.132 4.527 0.000 0.000 0.340 101 F C 1.341 177.138 175.800 -0.004 0.000 1.105 101 F CA -0.472 57.521 58.000 -0.011 0.000 1.124 101 F CB 1.266 40.260 39.000 -0.010 0.000 1.145 101 F HN 0.217 nan 8.300 nan 0.000 0.505 102 T N -0.375 114.301 114.554 0.202 0.000 2.882 102 T HA 0.268 4.618 4.350 0.000 0.000 0.287 102 T C 1.375 176.134 174.700 0.099 0.000 1.014 102 T CA -0.704 61.465 62.100 0.116 0.000 1.049 102 T CB 1.122 70.044 68.868 0.090 0.000 1.001 102 T HN 0.707 nan 8.240 nan 0.000 0.525 103 R N 0.604 121.148 120.500 0.073 0.000 2.096 103 R HA -0.080 4.260 4.340 0.000 0.000 0.235 103 R C 2.588 178.941 176.300 0.089 0.000 1.127 103 R CA 1.374 57.498 56.100 0.039 0.000 0.968 103 R CB -0.939 29.394 30.300 0.055 0.000 0.861 103 R HN 0.873 nan 8.270 nan 0.000 0.440 104 A N 0.929 123.833 122.820 0.139 0.000 1.908 104 A HA -0.221 4.099 4.320 0.000 0.000 0.218 104 A C 2.082 179.733 177.584 0.113 0.000 1.181 104 A CA 1.628 53.763 52.037 0.163 0.000 0.627 104 A CB -0.456 18.605 19.000 0.101 0.000 0.818 104 A HN 0.211 nan 8.150 nan 0.000 0.445 105 R N 0.211 120.752 120.500 0.068 0.000 2.081 105 R HA -0.061 4.279 4.340 0.000 0.000 0.235 105 R C 1.655 177.931 176.300 -0.040 0.000 1.131 105 R CA 1.751 57.861 56.100 0.017 0.000 0.960 105 R CB -0.645 29.675 30.300 0.032 0.000 0.856 105 R HN 0.436 nan 8.270 nan 0.000 0.436 106 I N 0.587 121.127 120.570 -0.050 0.000 2.315 106 I HA -0.210 3.960 4.170 0.000 0.000 0.248 106 I C 2.129 178.197 176.117 -0.083 0.000 1.117 106 I CA 1.320 62.554 61.300 -0.109 0.000 1.404 106 I CB -1.355 36.577 38.000 -0.113 0.000 1.071 106 I HN 0.285 nan 8.210 nan 0.000 0.419 107 H N 1.042 120.106 119.070 -0.010 0.000 2.321 107 H HA -0.063 4.493 4.556 0.000 0.000 0.300 107 H C 2.262 177.581 175.328 -0.016 0.000 1.087 107 H CA 1.773 57.818 56.048 -0.004 0.000 1.319 107 H CB -0.060 29.705 29.762 0.005 0.000 1.379 107 H HN 0.287 nan 8.280 nan 0.000 0.501 108 A N 1.037 123.922 122.820 0.107 0.000 1.883 108 A HA -0.152 4.168 4.320 0.000 0.000 0.217 108 A C 2.530 180.114 177.584 0.000 0.000 1.186 108 A CA 1.476 53.537 52.037 0.040 0.000 0.624 108 A CB -0.874 18.137 19.000 0.018 0.000 0.822 108 A HN 0.308 nan 8.150 nan 0.000 0.444 109 L N -0.921 120.278 121.223 -0.039 0.000 2.079 109 L HA -0.127 4.213 4.340 0.000 0.000 0.210 109 L C 2.154 178.999 176.870 -0.041 0.000 1.081 109 L CA 1.524 56.320 54.840 -0.072 0.000 0.752 109 L CB -0.605 41.365 42.059 -0.148 0.000 0.896 109 L HN 0.277 nan 8.230 nan 0.000 0.433 110 L N -0.463 120.749 121.223 -0.018 0.000 2.042 110 L HA -0.228 4.112 4.340 0.000 0.000 0.210 110 L C 2.244 179.122 176.870 0.012 0.000 1.076 110 L CA 1.761 56.603 54.840 0.004 0.000 0.749 110 L CB -1.083 40.996 42.059 0.032 0.000 0.893 110 L HN 0.335 nan 8.230 nan 0.000 0.432 111 D N -1.455 118.957 120.400 0.021 0.000 2.149 111 D HA -0.198 4.442 4.640 0.000 0.000 0.201 111 D C 2.084 178.385 176.300 0.001 0.000 0.972 111 D CA 0.763 54.771 54.000 0.014 0.000 0.835 111 D CB 0.012 40.823 40.800 0.017 0.000 0.966 111 D HN 0.434 nan 8.370 nan 0.000 0.476 112 Q N 0.632 120.428 119.800 -0.007 0.000 2.030 112 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 112 Q C 2.193 178.184 176.000 -0.014 0.000 0.986 112 Q CA 1.345 57.140 55.803 -0.014 0.000 0.843 112 Q CB 0.118 28.840 28.738 -0.027 0.000 0.904 112 Q HN 0.066 nan 8.270 nan 0.000 0.420 113 V N 0.862 120.766 119.914 -0.017 0.000 2.427 113 V HA -0.257 3.863 4.120 0.000 0.000 0.248 113 V C 2.312 178.401 176.094 -0.008 0.000 1.051 113 V CA 1.570 63.861 62.300 -0.014 0.000 1.048 113 V CB -1.110 30.703 31.823 -0.016 0.000 0.666 113 V HN 0.506 nan 8.190 nan 0.000 0.456 114 A N -0.118 122.699 122.820 -0.004 0.000 1.851 114 A HA -0.216 4.104 4.320 0.000 0.000 0.216 114 A C 1.280 178.862 177.584 -0.004 0.000 1.195 114 A CA 1.092 53.127 52.037 -0.002 0.000 0.622 114 A CB -0.587 18.414 19.000 0.002 0.000 0.831 114 A HN 0.646 nan 8.150 nan 0.000 0.444 115 E N 1.190 121.388 120.200 -0.004 0.000 2.562 115 E HA 0.230 4.580 4.350 0.000 0.000 0.241 115 E C 0.117 176.714 176.600 -0.005 0.000 1.136 115 E CA 0.657 57.055 56.400 -0.004 0.000 0.952 115 E CB -0.509 29.188 29.700 -0.004 0.000 0.975 115 E HN 0.844 nan 8.360 nan 0.000 0.494 116 S N 1.868 117.565 115.700 -0.004 0.000 4.172 116 S HA -0.153 4.317 4.470 0.000 0.000 0.357 116 S C 0.268 174.865 174.600 -0.004 0.000 0.993 116 S CA 0.110 58.308 58.200 -0.004 0.000 0.979 116 S CB -1.401 61.797 63.200 -0.003 0.000 0.804 116 S HN 0.585 nan 8.310 nan 0.000 0.525 117 R N 0.633 121.130 120.500 -0.005 0.000 3.495 117 R HA 0.420 4.760 4.340 0.000 0.000 0.243 117 R C 1.338 177.635 176.300 -0.004 0.000 0.964 117 R CA 0.777 56.874 56.100 -0.005 0.000 1.135 117 R CB -0.381 29.915 30.300 -0.007 0.000 0.939 117 R HN 0.709 nan 8.270 nan 0.000 0.467 118 G N 0.000 108.797 108.800 -0.005 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925